f!

arc/scheduler.py

@@ -559,11 +559,9 @@ def schedule_jobs(self):
                             if successful_server_termination:
                                 troubleshooting_conformer = self.parse_conformer(job=job, label=label, i=i)
                                 if 'conf_opt' in job_name and self.job_types['conf_sp'] and not troubleshooting_conformer:
-                                    self.run_job(label=label,
-                                                 xyz=self.species_dict[label].conformers[i],
-                                                 level_of_theory=self.conformer_sp_level,
-                                                 job_type='conf_sp',
-                                                 conformer=i)
+                                    self.run_sp_job(label=label,
+                                                    level=self.conformer_sp_level,
+                                                    conformer=i)
                                 if troubleshooting_conformer:
                                     break
                             # Just terminated a conformer job.
@@ -1269,6 +1267,7 @@ def run_freq_job(self, label):
     def run_sp_job(self,
                    label: str,
                    level: Optional[Level] = None,
+                   conformer: Optional[int] = None,
                    ):
         """
         Spawn a single point job using 'final_xyz' for species ot TS 'label'.
@@ -1277,9 +1276,17 @@ def run_sp_job(self,
         Args:
             label (str): The species label.
             level (Level): An alternative level of theory to run at. If ``None``, self.sp_level will be used.
+            conformer (int): The conformer number.
         """
         level = level or self.sp_level
 
+        if self.job_types['conf_sp'] and conformer is not None:
+            self.run_job(label=label,
+                        xyz=self.species_dict[label].conformers[conformer],
+                        level_of_theory=self.conformer_sp_level,
+                        job_type='conf_sp',
+                        conformer=conformer)
+            return
         # determine_occ(xyz=self.xyz, charge=self.charge)
         if level == self.opt_level and not self.composite_method \
                 and not (level.software == 'xtb' and self.species_dict[label].is_ts) \